N-(2-(1,3-difluoropropan-2-yloxy)-4-fluorophenyl)-5-methyl-5H-pyrrolo[3,2-d]pyrimidin-4-amine

ID: ALA5175341

Chembl Id: CHEMBL5175341

PubChem CID: 137351813

Max Phase: Preclinical

Molecular Formula: C16H15F3N4O

Molecular Weight: 336.32

Names and Identifiers

Canonical SMILES:  Cn1ccc2ncnc(Nc3ccc(F)cc3OC(CF)CF)c21

Standard InChI:  InChI=1S/C16H15F3N4O/c1-23-5-4-13-15(23)16(21-9-20-13)22-12-3-2-10(19)6-14(12)24-11(7-17)8-18/h2-6,9,11H,7-8H2,1H3,(H,20,21,22)

Standard InChI Key:  HIIXSKLGSBCTAH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5175341

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 336.32

Molecular Weight (Monoisotopic): 336.1198

AlogP: 3.54

#Rotatable Bonds: 6

Polar Surface Area: 51.97

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.97

CX LogP: 3.24

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.75

Np Likeness Score: -0.92

References

1. Xu W, Kannan S, Verma CS, Nacro K..  (2022)  Update on the Development of MNK Inhibitors as Therapeutic Agents.,  65  (2.0): [PMID:34533957] [10.1021/acs.jmedchem.1c00368]

Source

Source(1):

• Scientific Literature